PC-Compound ::= { id { id cid 4194679 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { br, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 24, 25, 25, 26, 26, 26, 27, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 30, 13, 15, 23, 24, 23, 28, 14, 39, 40, 25, 28, 44, 10, 13, 14, 15, 17, 12, 13, 19, 15, 20, 16, 18, 23, 18, 33, 34, 21, 35, 22, 36, 22, 37, 38, 28, 41, 42, 27, 29, 27, 30, 32, 43, 31, 45, 31, 46, 47, 48, 49 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 100819, 10, -4 }, { -48778, 10, -4 }, { -4672, 10, -3 }, { 11649, 10, -4 }, { 1259, 10, -4 }, { 32177, 10, -4 }, { -23514, 10, -4 }, { 47859, 10, -4 }, { -35307, 10, -4 }, { -34882, 10, -4 }, { -60199, 10, -4 }, { -59774, 10, -4 }, { -47982, 10, -4 }, { -23655, 10, -4 }, { -47099, 10, -4 }, { -1164, 10, -3 }, { -22806, 10, -4 }, { -11218, 10, -4 }, { -72276, 10, -4 }, { -71424, 10, -4 }, { -83862, 10, -4 }, { -83437, 10, -4 }, { 728, 10, -4 }, { 24431, 10, -4 }, { 60242, 10, -4 }, { 84173, 10, -4 }, { 71969, 10, -4 }, { 35172, 10, -4 }, { 60372, 10, -4 }, { 84477, 10, -4 }, { 72577, 10, -4 }, { 96668, 10, -4 }, { -22224, 10, -4 }, { -2059, 10, -4 }, { -729, 10, -2 }, { -71355, 10, -4 }, { -93228, 10, -4 }, { -92471, 10, -4 }, { -14946, 10, -4 }, { -31977, 10, -4 }, { 2488, 10, -3 }, { 26081, 10, -4 }, { 71645, 10, -4 }, { 48481, 10, -4 }, { 51611, 10, -4 }, { 72627, 10, -4 }, { 103188, 10, -4 }, { 94526, 10, -4 }, { 102045, 10, -4 } }, y { { -20306, 10, -4 }, { 2254, 10, -3 }, { -28894, 10, -4 }, { 647, 10, -3 }, { 26524, 10, -4 }, { -915, 10, -3 }, { 26072, 10, -4 }, { 8238, 10, -4 }, { 4647, 10, -4 }, { -8801, 10, -4 }, { 2499, 10, -4 }, { -1095, 10, -3 }, { 1079, 10, -3 }, { 12394, 10, -4 }, { -17093, 10, -4 }, { 6673, 10, -4 }, { -14502, 10, -4 }, { -6746, 10, -4 }, { 82, 10, -2 }, { -18701, 10, -4 }, { 441, 10, -4 }, { -12982, 10, -4 }, { 1438, 10, -3 }, { 12911, 10, -4 }, { 1702, 10, -4 }, { 2598, 10, -4 }, { 9043, 10, -4 }, { 2587, 10, -4 }, { -11904, 10, -4 }, { -11099, 10, -4 }, { -1835, 10, -3 }, { 10772, 10, -4 }, { -24933, 10, -4 }, { -1147, 10, -3 }, { 18638, 10, -4 }, { -29187, 10, -4 }, { 4869, 10, -4 }, { -18999, 10, -4 }, { 31424, 10, -4 }, { 30628, 10, -4 }, { 20617, 10, -4 }, { 17326, 10, -4 }, { 19716, 10, -4 }, { 18229, 10, -4 }, { -18186, 10, -4 }, { -29031, 10, -4 }, { 7156, 10, -4 }, { 21304, 10, -4 }, { 10488, 10, -4 } }, z { { 7233, 10, -4 }, { 7147, 10, -4 }, { -7201, 10, -4 }, { -3704, 10, -4 }, { -815, 10, -3 }, { 593, 10, -4 }, { 2554, 10, -4 }, { -1627, 10, -4 }, { -66, 10, -3 }, { -4397, 10, -4 }, { 4242, 10, -4 }, { 508, 10, -4 }, { 3793, 10, -4 }, { -1123, 10, -4 }, { -3945, 10, -4 }, { -5314, 10, -4 }, { -8601, 10, -4 }, { -9047, 10, -4 }, { 8444, 10, -4 }, { 98, 10, -3 }, { 8901, 10, -4 }, { 5179, 10, -4 }, { -5922, 10, -4 }, { -4034, 10, -4 }, { 417, 10, -4 }, { 1804, 10, -4 }, { -213, 10, -4 }, { -1379, 10, -4 }, { 3006, 10, -4 }, { 4424, 10, -4 }, { 5024, 10, -4 }, { 1067, 10, -4 }, { -11593, 10, -4 }, { -12507, 10, -4 }, { 11405, 10, -4 }, { -1872, 10, -4 }, { 12165, 10, -4 }, { 5545, 10, -4 }, { 2393, 10, -4 }, { 5659, 10, -4 }, { 374, 10, -3 }, { -13923, 10, -4 }, { -2259, 10, -4 }, { -347, 10, -3 }, { 3633, 10, -4 }, { 7056, 10, -4 }, { -6951, 10, -4 }, { -1071, 10, -4 }, { 10602, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0040017700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1148113, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60938, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 17847062194679760356", "10076449 9 12757153476903537645", "10299344 5 18408604764785696902", "10625338 86 15482671256370384202", "11135609 127 7925617901348590806", "11135926 11 18336818728007450343", "11315181 36 18411418414624860029", "11456790 92 17846229886369277585", "11524674 6 16845288358419542182", "11991303 11 14490486304513922480", "12089408 11 18410012143853551668", "12104220 1 18060422387849305105", "12144603 126 18338521941192731364", "12498461 61 18273208703365068006", "12643181 29 17385726932470326083", "13248334 5 18045504381382273300", "14118638 360 14779535756551370232", "14150022 121 17632583703913182057", "14251764 18 18413108372348945927", "14394314 77 18262237711818265793", "150020 25 12829495852721136678", "15064986 96 17417818275556021366", "15198563 99 15647041638636090143", "15247644 1 16515687744828957770", "15461852 350 11530487726762397368", "1818759 1 17967254200179269418", "18608769 82 18343018899977761430", "19315958 150 17275110531167370406", "2026 5 17169256054690164610", "20505436 4 11527948928481399404", "21102433 48 18201153343707413415", "21267235 1 18334295370718020436", "21779490 71 15938114407507822732", "21792961 116 18259979367634373613", "232437 2 18408324376863226954", "23522609 53 18191334665858010724", "306946 40 14979682049253174817", "3383291 50 18334017215640929371", "439807 62 18410854365982321730", "44389302 135 18271518703725238722", "54039377 194 18113901550659235686", "5937810 71 10881665898602363439", "59521660 218 17241053231221685916", "636775 8 8141791778626385393", "6691757 9 17132116870990895911", "67123 10 18409168823051930552", "9953998 17 17704070715961394415", "9962374 69 18261107534592949172" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62518, 10, -2 }, { 3427, 10, -2 }, { 241, 10, -2 }, { 85, 10, -2 }, { 5195, 10, -2 }, { 7, 10, -2 }, { -1, 10, -2 }, { 135, 10, -1 }, { -1006, 10, -2 }, { -83, 10, -2 }, { 1, 10, -1 }, { -48, 10, -2 }, { 6, 10, -2 }, { -171, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1376085, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3436, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 93, 116, 131, 122, 64, 24, 126, 30, 109, 56, 108, 94, 140, 18, 106, 111, 125, 146, 123, 21, 19, 95, 33, 69, 4, 118, 65, 23, 60, 147, 63, 78, 25, 7, 81, 84, 98, 67, 46, 139, 47, 80, 73, 104, 89, 44, 124, 20, 134, 99, 138, 105, 132, 121, 2, 90, 141, 88, 5, 72, 14, 85, 53, 57, 136, 113, 49, 15, 120, 62, 128, 40, 79, 142, 112, 97, 115, 12, 117, 68, 114, 70, 54, 130, 92, 133, 107, 143, 76, 59, 74, 9, 36, 27, 34, 102, 16, 77, 43, 148, 71, 45, 3, 101, 91, 32, 86, 26, 137, 66, 52, 35, 103, 38, 82, 31, 11, 50, 10, 42, 48, 8, 119, 87, 41, 75, 28, 144, 129, 149, 110, 100, 61, 17, 29, 6, 127, 145, 83, 96, 37, 13, 58, 51, 39, 135, 22, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "44", "1 -0.11", "10 0.09", "11 0.09", "12 0.09", "13 0.4", "14 0.1", "15 0.4", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.63", "24 0.34", "25 0.12", "26 -0.14", "27 -0.15", "28 0.57", "29 -0.15", "3 -0.57", "30 0.11", "31 -0.15", "32 0.14", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.4", "4 -0.43", "40 0.4", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "5 -0.57", "6 -0.57", "7 -0.9", "8 -0.55", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "12", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "6 11 12 19 20 21 22 rings", "6 25 26 27 29 30 31 rings", "6 9 10 11 12 13 15 rings", "6 9 10 14 16 17 18 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } }